Marvin  05071312342D          

 12 13  0  0  0  0            999 V2000
    9.8463   -8.1206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8463   -8.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307   -9.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2571   -8.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2571   -8.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307   -7.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0255   -7.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5144   -8.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0255   -9.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307   -6.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3386   -8.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1478   -9.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  4  2  0  0  0  0
  3  4  1  0  0  0  0
  7  5  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11  8  2  0  0  0  0
  2  3  2  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
 12  2  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <ID>
CHEBI:44605

> <NAME>
8-oxoguanine

> <DEFINITION>
An oxopurine that is guanine which is substituted by an oxo group at position 8.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44603; CHEBI:29116

> <SYNONYM>
8-OXOGUANINE

> <IUPAC_NAME>
2-amino-1H-purine-6,8-dione

> <FORMULA>
C5H3N5O2

> <MASS>
165.10960

> <MONOISOTOPIC_MASS>
165.02867

> <CHARGE>
0

> <SMILES>
Nc1nc2=NC(=O)N=c2c(=O)[nH]1

> <INCHI>
InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)

> <INCHIKEY>
UBKVUFQGVWHZIR-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
82014-86-6

> <REAXYS_REGISTRY_NUMBER>
13603508

> <CHEMIDPLUS>
82014-86-6

> <PDBECHEM_ACCESSION>
OXG

$$$$